1-[(8S,9R,10S,13S,14S,17S)-9-hydroxy-10,13-dimethyl-1,2,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethanone

C21H30O2 — CID 57373231

IUPAC1-[(8S,9R,10S,13S,14S,17S)-9-hydroxy-10,13-dimethyl-1,2,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=CCC[C@]4(C)[C@@]3(O)CC[C@]12C
InChIInChI=1S/C21H30O2/c1-14(22)16-9-10-17-18-8-7-15-6-4-5-11-20(15,3)21(18,23)13-12-19(16,17)2/h4,6-7,16-18,23H,5,8-13H2,1-3H3/t16-,17+,18+,19-,20+,21-/m1/s1
InChIKeyJOAIUGRSMCBVBC-LJGAWZCMSA-N
MW314.47 g/mol
LogP4.44
Rot. Bonds1

About 1-[(8S,9R,10S,13S,14S,17S)-9-hydroxy-10,13-dimethyl-1,2,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethanone

1-[(8S,9R,10S,13S,14S,17S)-9-hydroxy-10,13-dimethyl-1,2,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 57373231) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 1-[(8S,9R,10S,13S,14S,17S)-9-hydroxy-10,13-dimethyl-1,2,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[(8S,9R,10S,13S,14S,17S)-9-hydroxy-10,13-dimethyl-1,2,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID57373231
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name1-[(8S,9R,10S,13S,14S,17S)-9-hydroxy-10,13-dimethyl-1,2,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=CCC[C@]4(C)[C@@]3(O)CC[C@]12C
InChIInChI=1S/C21H30O2/c1-14(22)16-9-10-17-18-8-7-15-6-4-5-11-20(15,3)21(18,23)13-12-19(16,17)2/h4,6-7,16-18,23H,5,8-13H2,1-3H3/t16-,17+,18+,19-,20+,21-/m1/s1
InChIKeyJOAIUGRSMCBVBC-LJGAWZCMSA-N
XLogP4.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(8S,9R,10S,13S,14S,17S)-9-hydroxy-10,13-dimethyl-1,2,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethanone with MolForge

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Related Compounds

1-(10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 541030
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154094344
(8S,9S,10S,13S,14S,17S)-17-acetyl-9,13-dimethyl-1,2,6,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 56842101
10,13-dimethyl-17-[(E)-5-methylhex-2-en-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 6436445
[(8S,9R,10R,13S,14S,17S)-17-acetyl-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
CID 67860889
1-[(8S,9S,10R,13S,14S,17S)-3-hydroxy-3-methoxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 67436653
1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-3-methoxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 71108123
1-(10,13-dimethyl-2,7,8,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)propan-2-one
CID 143236793
[(8S,9S,10R,13R,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 90472907
1-[(3S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 148819576
1-[(10R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 148819580
1-[(3R,8R,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 10686918

Frequently Asked Questions

What is the IUPAC name of 1-[(8S,9R,10S,13S,14S,17S)-9-hydroxy-10,13-dimethyl-1,2,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[(8S,9R,10S,13S,14S,17S)-9-hydroxy-10,13-dimethyl-1,2,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 57373231) is 1-[(8S,9R,10S,13S,14S,17S)-9-hydroxy-10,13-dimethyl-1,2,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[(8S,9R,10S,13S,14S,17S)-9-hydroxy-10,13-dimethyl-1,2,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[(8S,9R,10S,13S,14S,17S)-9-hydroxy-10,13-dimethyl-1,2,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=CCC[C@]4(C)[C@@]3(O)CC[C@]12C.
What is the InChIKey of 1-[(8S,9R,10S,13S,14S,17S)-9-hydroxy-10,13-dimethyl-1,2,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is JOAIUGRSMCBVBC-LJGAWZCMSA-N. The full InChI is InChI=1S/C21H30O2/c1-14(22)16-9-10-17-18-8-7-15-6-4-5-11-20(15,3)21(18,23)13-12-19(16,17)2/h4,6-7,16-18,23H,5,8-13H2,1-3H3/t16-,17+,18+,19-,20+,21-/m1/s1.
What are the key properties of 1-[(8S,9R,10S,13S,14S,17S)-9-hydroxy-10,13-dimethyl-1,2,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethanone?
1-[(8S,9R,10S,13S,14S,17S)-9-hydroxy-10,13-dimethyl-1,2,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 314.47 g/mol, XLogP of 4.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8S,9R,10S,13S,14S,17S)-9-hydroxy-10,13-dimethyl-1,2,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 57373231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).